methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate

C21H21NO3 — CID 164863176

IUPACmethyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-11-9-14(10-12-17)18-13-22-19(25-18)15-5-7-16(8-6-15)20(23)24-4/h5-13H,1-4H3
InChIKeyGCGBIAJAGSNLQI-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.09
Rot. Bonds3

About methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate

methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate (PubChem CID 164863176) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
PubChem CID164863176
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-11-9-14(10-12-17)18-13-22-19(25-18)15-5-7-16(8-6-15)20(23)24-4/h5-13H,1-4H3
InChIKeyGCGBIAJAGSNLQI-UHFFFAOYSA-N
XLogP5.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-tert-butylphenyl)-2-(4-methylphenyl)-1,3-oxazole
CID 171457388
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-oxazole
CID 101479492
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
methyl 3-[5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-1,3-oxazol-2-yl]-2,2-dimethylpropanoate
CID 66610337
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
CID 21105769
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate
CID 19258840
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(1,2-oxazol-5-yl)benzoate
CID 44541917

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate (CID 164863176) is methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)o2)cc1.
What is the InChIKey of methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate?
The InChIKey is GCGBIAJAGSNLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)17-11-9-14(10-12-17)18-13-22-19(25-18)15-5-7-16(8-6-15)20(23)24-4/h5-13H,1-4H3.
What are the key properties of methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 164863176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).